Chloranthalactone A

Details

• Internal ID: 80a4b269-8176-40b9-876a-3dd2b7d94c68
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1S,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
• SMILES (Canonical): CC1=C2CC3C(=C)C4CC4C3(C=C2OC1=O)C
• SMILES (Isomeric): CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C=C2OC1=O)C
• InChI: InChI=1S/C15H16O2/c1-7-9-4-12(9)15(3)6-13-10(5-11(7)15)8(2)14(16)17-13/h6,9,11-12H,1,4-5H2,2-3H3/t9-,11+,12-,15-/m1/s1
• InChI Key: OVEQSZKTJIUNHZ-JDTTZNEISA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₂
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.30

Synonyms

• 66395-02-6
• (1S,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
• CHEMBL468809
• OVEQSZKTJIUNHZ-JDTTZNEISA-
• DTXSID90318686
• NSC334031
• AKOS040734559
• NSC-334031
• InChI=1/C15H16O2/c1-7-9-4-12(9)15(3)6-13-10(5-11(7)15)8(2)14(16)17-13/h6,9,11-12H,1,4-5H2,2-3H3/t9-,11+,12-,15-/m1/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.05%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.61%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.80%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.91%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.82%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	85.18%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	83.66%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.98%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.52%	94.80%

Plants that contains it

• Chloranthus tianmushanensis
• Sarcandra glabra

Cross-Links

• PubChem: 333361
• LOTUS: LTS0145872
• wikiData: Q82074615